pentane-3-thiol

• ChemBase ID: 267367
• Molecular Formular: C5H12S
• Molecular Mass: 104.21378
• Monoisotopic Mass: 104.06597138
• SMILES: SC(CC)CC
• Canonical SMILES: CCC(CC)S
• InChI: InChI=1S/C5H12S/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3
• InChIKey: WICKAMSPKJXSGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentane-3-thiol
• IUPAC Traditional name: 3-pentanethiol
• Synonyms: pentane-3-thiol

Database IDs

• MDL Number: MFCD11193802
• PubChem SID: 164323277
• PubChem CID: 69220

CALCULATED PROPERTIES

• Acid pKa: 10.071501
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.4474313
• LogD (pH = 7.4): 2.4465845
• Log P: 2.447442
• Molar Refractivity: 32.5545 cm^3
• Polarizability: 13.015409 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.542

Product Information

• Purity: 95%